3OLI
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![BU of 3oli by Molmil](/molmil-images/mine/3oli) | Structures of human pancreatic alpha-amylase in complex with acarviostatin IV03 | Descriptor: | (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | Authors: | Qin, X, Ren, L. | Deposit date: | 2010-08-26 | Release date: | 2011-04-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes. J.Struct.Biol., 174, 2011
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6U4Y
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![BU of 6u4y by Molmil](/molmil-images/mine/6u4y) | Crystal Structure of an EZH2-EED Complex in an Oligomeric State | Descriptor: | Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Jiao, L, Liu, X. | Deposit date: | 2019-08-26 | Release date: | 2020-07-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | A partially disordered region connects gene repression and activation functions of EZH2. Proc.Natl.Acad.Sci.USA, 117, 2020
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5BJS
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![BU of 5bjs by Molmil](/molmil-images/mine/5bjs) | Apo ctPRC2 in an autoinhibited state | Descriptor: | Histone-lysine N-methyltransferase EZH2, Polycomb protein SUZ12, Polycomb Protein EED, ... | Authors: | Bratkowski, M.A, Liu, X. | Deposit date: | 2016-10-22 | Release date: | 2017-06-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.189 Å) | Cite: | Polycomb repressive complex 2 in an autoinhibited state. J. Biol. Chem., 292, 2017
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6S1X
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![BU of 6s1x by Molmil](/molmil-images/mine/6s1x) | |
4R99
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![BU of 4r99 by Molmil](/molmil-images/mine/4r99) | Crystal structure of a uricase from Bacillus fastidious | Descriptor: | SULFATE ION, Uricase | Authors: | Feng, J, Wang, L, Liu, H.B, Liu, L, Liao, F. | Deposit date: | 2014-09-03 | Release date: | 2015-05-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of Bacillus fastidious uricase reveals an unexpected folding of the C-terminus residues crucial for thermostability under physiological conditions. Appl.Microbiol.Biotechnol., 99, 2015
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4R8X
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![BU of 4r8x by Molmil](/molmil-images/mine/4r8x) | Crystal structure of a uricase from Bacillus fastidious | Descriptor: | Uricase | Authors: | Feng, J, Wang, L, Liu, H.B, Liu, L, Liao, F. | Deposit date: | 2014-09-03 | Release date: | 2015-05-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.401 Å) | Cite: | Crystal structure of Bacillus fastidious uricase reveals an unexpected folding of the C-terminus residues crucial for thermostability under physiological conditions. Appl.Microbiol.Biotechnol., 99, 2015
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7VVE
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![BU of 7vve by Molmil](/molmil-images/mine/7vve) | Complex structure of a leaf-branch compost cutinase variant in complex with mono(2-hydroxyethyl) terephthalic acid | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 4-(2-hydroxyethyloxycarbonyl)benzoic acid, CALCIUM ION, ... | Authors: | Niu, D, Zeng, W, Huang, J.W, Chen, C.C, Liu, W.D, Guo, R.T. | Deposit date: | 2021-11-05 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Substrate-Binding Mode of a Thermophilic PET Hydrolase and Engineering the Enzyme to Enhance the Hydrolytic Efficacy. Acs Catalysis, 12, 2022
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7VVC
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![BU of 7vvc by Molmil](/molmil-images/mine/7vvc) | Crystal structure of inactive mutant of leaf-branch compost cutinase variant | Descriptor: | ACETATE ION, ACETIC ACID, CALCIUM ION, ... | Authors: | Niu, D, Zeng, W, Huang, J.W, Chen, C.C, Liu, W.D, Guo, R.T. | Deposit date: | 2021-11-05 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Substrate-Binding Mode of a Thermophilic PET Hydrolase and Engineering the Enzyme to Enhance the Hydrolytic Efficacy. Acs Catalysis, 12, 2022
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6RBC
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![BU of 6rbc by Molmil](/molmil-images/mine/6rbc) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor KB1157 | Descriptor: | (2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Barinka, C, Kutil, Z. | Deposit date: | 2019-04-10 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Novel beta- and gamma-Amino Acid-Derived Inhibitors of Prostate-Specific Membrane Antigen. J.Med.Chem., 63, 2020
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5BPE
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![BU of 5bpe by Molmil](/molmil-images/mine/5bpe) | Crystal structure of EV71 3Cpro in complex with a potent and selective Inhibitor | Descriptor: | (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide, EV71 3Cpro | Authors: | Luqing, S, Yin, Z. | Deposit date: | 2015-05-28 | Release date: | 2015-11-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Cyanohydrin as an Anchoring Group for Potent and Selective Inhibitors of Enterovirus 71 3C Protease J.Med.Chem., 58, 2015
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4QQG
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![BU of 4qqg by Molmil](/molmil-images/mine/4qqg) | Crystal structure of an N-terminal HTATIP fragment | Descriptor: | Histone acetyltransferase KAT5, UNKNOWN ATOM OR ION | Authors: | Liu, Y, Tempel, W, Wernimont, A.K, Dobrovetsky, E, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2014-06-27 | Release date: | 2014-07-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural and histone binding studies of the chromo barrel domain of TIP60. FEBS Lett., 592, 2018
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3U9N
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![BU of 3u9n by Molmil](/molmil-images/mine/3u9n) | X-ray crystal structure of compound 1 bound to human CHK1 kinase domain | Descriptor: | 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase Chk1 | Authors: | Fischmann, T.O. | Deposit date: | 2011-10-19 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of a Novel Series of CHK1 Kinase Inhibitors with Distinctive Hinge Binding Mode ACS MED.CHEM.LETT., 2012
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8D4Z
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![BU of 8d4z by Molmil](/molmil-images/mine/8d4z) | Crystal structure of USP7 in complex with allosteric inhibitor FX1-3763 | Descriptor: | 1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Bell, J.A. | Deposit date: | 2022-06-03 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Novel USP7 inhibitors demonstrate potent anti-cancer activity in models of AML, synergy with BCL2 inhibition, and a differentiated mechanism of action To Be Published
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2P4L
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![BU of 2p4l by Molmil](/molmil-images/mine/2p4l) | Structure and sodium channel activity of an excitatory I1-superfamily conotoxin | Descriptor: | I-superfamily conotoxin r11a | Authors: | Buczek, O, Wei, D.X, Babon, J.J, Yang, X.D, Fiedler, B, Yoshikami, D, Olivera, B.M, Bulaj, G, Norton, R.S. | Deposit date: | 2007-03-12 | Release date: | 2007-09-25 | Last modified: | 2022-03-16 | Method: | SOLUTION NMR | Cite: | Structure and Sodium Channel Activity of an Excitatory I(1)-Superfamily Conotoxin Biochemistry, 46, 2007
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7V2Z
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![BU of 7v2z by Molmil](/molmil-images/mine/7v2z) | ZIKV NS3helicase in complex with ssRNA and ATP-Mn2+ | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Core protein, MANGANESE (II) ION, ... | Authors: | Lin, M.M, Yang, H.T. | Deposit date: | 2021-08-10 | Release date: | 2022-08-17 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.10101676 Å) | Cite: | Structural Basis of Zika Virus Helicase in RNA Unwinding and ATP Hydrolysis. Acs Infect Dis., 8, 2022
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7VH8
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![BU of 7vh8 by Molmil](/molmil-images/mine/7vh8) | Crystal structure of SARS-CoV-2 main protease in complex with protease inhibitor PF-07321332 | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Zhao, Y, Zhang, Q, Yang, H, Rao, Z. | Deposit date: | 2021-09-21 | Release date: | 2021-11-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease in complex with protease inhibitor PF-07321332. Protein Cell, 13, 2022
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2ZGJ
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![BU of 2zgj by Molmil](/molmil-images/mine/2zgj) | Crystal Structure of D86N-GzmM Complexed with Its Optimal Synthesized Substrate | Descriptor: | Granzyme M, SSGKVPLS, SULFATE ION | Authors: | Wu, L.F, Wang, L, Hua, G.Q, Liu, K, Zhai, Y.J, Sun, F, Fan, Z.S. | Deposit date: | 2008-01-22 | Release date: | 2009-01-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for proteolytic specificity of the human apoptosis-inducing granzyme M J.Immunol., 183, 2009
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2ZGH
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![BU of 2zgh by Molmil](/molmil-images/mine/2zgh) | Crystal Structure of active granzyme M bound to its product | Descriptor: | Granzyme M, SSGKVPL, SULFATE ION | Authors: | Wu, L.F, Wang, L, Hua, G.Q, Liu, K, Zhai, Y.J, Sun, F, Fan, Z.S. | Deposit date: | 2008-01-22 | Release date: | 2009-01-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Structural basis for proteolytic specificity of the human apoptosis-inducing granzyme M J.Immunol., 183, 2009
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2ZGC
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![BU of 2zgc by Molmil](/molmil-images/mine/2zgc) | Crystal Structure of Active Human Granzyme M | Descriptor: | Granzyme M, SULFATE ION | Authors: | Wu, L.F, Wang, L, Hua, G.Q, Liu, K, Zhai, Y.J, Sun, F, Fan, Z.S. | Deposit date: | 2008-01-21 | Release date: | 2009-01-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structural basis for proteolytic specificity of the human apoptosis-inducing granzyme M J.Immunol., 183, 2009
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4U81
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![BU of 4u81 by Molmil](/molmil-images/mine/4u81) | MEK1 Kinase bound to small molecule inhibitor G659 | Descriptor: | 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Robarge, K.D, Ultsch, M.H, Weismann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
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4U7Z
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![BU of 4u7z by Molmil](/molmil-images/mine/4u7z) | Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805 | Descriptor: | 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Robarge, K.D, Ultsch, M.H, Wiesmann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.805 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
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4U80
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![BU of 4u80 by Molmil](/molmil-images/mine/4u80) | MEK 1 kinase bound to G799 | Descriptor: | 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Ultsch, M.H, Robarge, K.D, Weismann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
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7SHP
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![BU of 7shp by Molmil](/molmil-images/mine/7shp) | Crystal structure of hSTING in complex with c[2',3'-(ribo-2'-G, xylo-3'-A)-MP](RJ244) | Descriptor: | (2S,5R,7R,8R,10S,12aR,14R,15R,15aR,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Xie, W, Lama, L, Yang, X.J, Kuryavyi, V, Nudelman, I, Glickman, J.F, Jones, R.A, Tuschl, T, Patel, D.J. | Deposit date: | 2021-10-11 | Release date: | 2022-10-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Arabinose- and xylose-modified analogs of 2',3'-cGAMP act as STING agonists. Cell Chem Biol, 2023
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7SHO
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![BU of 7sho by Molmil](/molmil-images/mine/7sho) | Crystal structure of hSTING in complex with c[2',3'-(ara-2'-G, ribo-3'-A)-MP] (RJ242) | Descriptor: | (2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Xie, W, Lama, L, Yang, X.J, Kuryavyi, V, Nudelman, I, Glickman, J.F, Jones, R.A, Tuschl, T, Patel, D.J. | Deposit date: | 2021-10-10 | Release date: | 2022-10-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Arabinose- and xylose-modified analogs of 2',3'-cGAMP act as STING agonists. Cell Chem Biol, 2023
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7F3B
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![BU of 7f3b by Molmil](/molmil-images/mine/7f3b) | cocrystallization of Escherichia coli dihydrofolate reductase (DHFR) and its pyrrolo[3,2-f]quinazoline inhibitor. | Descriptor: | 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine, Dihydrofolate reductase, GLYCEROL | Authors: | Wang, H, You, X.F, Yang, X.Y, Li, Y, Hong, W. | Deposit date: | 2021-06-16 | Release date: | 2022-04-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | The discovery of 1, 3-diamino-7H-pyrrol[3, 2-f]quinazoline compounds as potent antimicrobial antifolates. Eur.J.Med.Chem., 228, 2022
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